Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

Davood Dar, Lionel Lacombe, Johannes Feist, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current densities differ by a rotational component. The results have direct implications for approximate time-dependent density functional theory calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in the quantitative use of the Kohn-Sham current.

Original languageEnglish (US)
Article number032821
JournalPhysical Review A
Volume104
Issue number3
DOIs
StatePublished - Sep 2021

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Fingerprint

Dive into the research topics of 'Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom'. Together they form a unique fingerprint.

Cite this